2-cyclohexyl-N-[N'-[(2R)-1-cyclohexyl-5-(4-fluoro-3-methoxyphenyl)-3-oxopentan-2-yl]carbamimidoyl]acetamide;2,2,2-trifluoroacetic acid

C29H41F4N3O5 — CID 159184578

About 2-cyclohexyl-N-[N'-[(2R)-1-cyclohexyl-5-(4-fluoro-3-methoxyphenyl)-3-oxopentan-2-yl]carbamimidoyl]acetamide;2,2,2-trifluoroacetic acid

2-cyclohexyl-N-[N'-[(2R)-1-cyclohexyl-5-(4-fluoro-3-methoxyphenyl)-3-oxopentan-2-yl]carbamimidoyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 159184578) has the molecular formula C29H41F4N3O5 and a molecular weight of 587.66 g/mol. Its IUPAC name is 2-cyclohexyl-N-[N'-[(2R)-1-cyclohexyl-5-(4-fluoro-3-methoxyphenyl)-3-oxopentan-2-yl]carbamimidoyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-cyclohexyl-N-[N'-[(2R)-1-cyclohexyl-5-(4-fluoro-3-methoxyphenyl)-3-oxopentan-2-yl]carbamimidoyl]acetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 159184578
• Molecular Formula: C29H41F4N3O5
• Molecular Weight: 587.66 g/mol
• Exact Mass: 587.30
• IUPAC Name: 2-cyclohexyl-N-[N'-[(2R)-1-cyclohexyl-5-(4-fluoro-3-methoxyphenyl)-3-oxopentan-2-yl]carbamimidoyl]acetamide;2,2,2-trifluoroacetic acid
• SMILES: COc1cc(CCC(=O)[C@@H](CC2CCCCC2)/N=C(\N)NC(=O)CC2CCCCC2)ccc1F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H40FN3O3.C2HF3O2/c1-34-25-17-21(12-14-22(25)28)13-15-24(32)23(16-19-8-4-2-5-9-19)30-27(29)31-26(33)18-20-10-6-3-7-11-20;3-2(4,5)1(6)7/h12,14,17,19-20,23H,2-11,13,15-16,18H2,1H3,(H3,29,30,31,33);(H,6,7)/t23-;/m1./s1
• InChIKey: SLLRUOAFHXKPJN-GNAFDRTKSA-N
• XLogP: 5.71
• TPSA: 131.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.66
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[N'-[(2R)-1-cyclohexyl-5-(4-fluoro-3-methoxyphenyl)-3-oxopentan-2-yl]carbamimidoyl]acetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-cyclohexyl-N-[N'-[(2R)-1-cyclohexyl-5-(4-fluoro-3-methoxyphenyl)-3-oxopentan-2-yl]carbamimidoyl]acetamide;2,2,2-trifluoroacetic acid (CID 159184578) is 2-cyclohexyl-N-[N'-[(2R)-1-cyclohexyl-5-(4-fluoro-3-methoxyphenyl)-3-oxopentan-2-yl]carbamimidoyl]acetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-cyclohexyl-N-[N'-[(2R)-1-cyclohexyl-5-(4-fluoro-3-methoxyphenyl)-3-oxopentan-2-yl]carbamimidoyl]acetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-cyclohexyl-N-[N'-[(2R)-1-cyclohexyl-5-(4-fluoro-3-methoxyphenyl)-3-oxopentan-2-yl]carbamimidoyl]acetamide;2,2,2-trifluoroacetic acid is COc1cc(CCC(=O)[C@@H](CC2CCCCC2)/N=C(\N)NC(=O)CC2CCCCC2)ccc1F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-cyclohexyl-N-[N'-[(2R)-1-cyclohexyl-5-(4-fluoro-3-methoxyphenyl)-3-oxopentan-2-yl]carbamimidoyl]acetamide;2,2,2-trifluoroacetic acid?

The InChIKey is SLLRUOAFHXKPJN-GNAFDRTKSA-N. The full InChI is InChI=1S/C27H40FN3O3.C2HF3O2/c1-34-25-17-21(12-14-22(25)28)13-15-24(32)23(16-19-8-4-2-5-9-19)30-27(29)31-26(33)18-20-10-6-3-7-11-20;3-2(4,5)1(6)7/h12,14,17,19-20,23H,2-11,13,15-16,18H2,1H3,(H3,29,30,31,33);(H,6,7)/t23-;/m1./s1.

What are the key properties of 2-cyclohexyl-N-[N'-[(2R)-1-cyclohexyl-5-(4-fluoro-3-methoxyphenyl)-3-oxopentan-2-yl]carbamimidoyl]acetamide;2,2,2-trifluoroacetic acid?

2-cyclohexyl-N-[N'-[(2R)-1-cyclohexyl-5-(4-fluoro-3-methoxyphenyl)-3-oxopentan-2-yl]carbamimidoyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 587.66 g/mol, XLogP of 5.71, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-N-[N'-[(2R)-1-cyclohexyl-5-(4-fluoro-3-methoxyphenyl)-3-oxopentan-2-yl]carbamimidoyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159184578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).